Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 9Ingredient: 1Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11835
- Core Entity Id
- 16324
- Source Entity Count
- 1
- Preferred Name
- Aurapten
- Name En
- Pubchem Id
- 1550607
- Smiles Canonical
- CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1
- Molecular Formula
- C19H22O3
- Molecular Weight
- 298.3820
- Inchikey
- RSDDHGSKLOSQFK-RVDMUPIBSA-N
- Inchi
- InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+
- Isomeric Smiles
- CC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C
- Cas Id
- Ob Score
- 25.6236
- Mol Logp
- 4.8645
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5640
- Polar Surface Area
- 35.5300
- Molecular Volume
- 250.7300
- Alogp
- 5.1750
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aurapten
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Auraptene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Aurapten
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aurapten
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aurapten
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Auraptene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Auraptene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Auraptene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Auraptene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Auraptene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
aurapten
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
aurapten
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus wilsonii Tanaka
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QING JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peppertree Pricklyash
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
XIANG YUAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
495-02-3
Role
alias
Source
HERB_v2
Preferred
No
Name
495-02-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
495-02-3
Role
alias
Source
TCMBank
Preferred
No
Name
7-(3,7-dimethylocta-2,6-dienoxy)-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-(3,7-dimethylocta-2,6-dienoxy)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-(3,7-dimethylocta-2,6-dienoxy)coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-Geranyloxycoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Geranyloxycoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-Geranyloxycoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-geranylumbelliferone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-geranylumbelliferone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000071
Role
alias
Source
TCMBank
Preferred
No
Name
Aurapten
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aurapten
Role
alias
Source
HERB_v2
Preferred
No
Name
Auraptene
Role
alias
Source
HERB_v2
Preferred
No
Name
Auraptene
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 8835
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 8835
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarin, 7-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
Feronialactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Feronialactone
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000091
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001049098
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096070-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096070-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00096070-04
Role
alias
Source
TCMBank
Preferred
No
Name
NSC711511
Role
alias
Source
TCMBank
Preferred
No
Name
O-geranylumbelliferone
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-geranylumbelliferone
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000386931
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1505176
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-26363
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-F79I1ZEL2E
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-F79I1ZEL2E
Role
alias
Source
itcmdb_public
Preferred
No
Name
UPCMLD-DP061:001
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01658901
Role
alias
Source
TCMBank
Preferred
No
Name
aurapten
Role
alias
Source
TCMBank
Preferred
No
Name
auraptene
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Auraptene青椒香橼Citrus wilsonii TanakaQING JIAOPeppertree PricklyashXIANG YUAN2H-1-Benzopyran-2-one, 7-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-495-02-37-(3,7-dimethylocta-2,6-dienoxy)-2-chromenone7-(3,7-dimethylocta-2,6-dienoxy)chromen-2-one7-(3,7-dimethylocta-2,6-dienoxy)coumarin7-Geranyloxycoumarin7-O-geranylumbelliferone7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-chromenone7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one7-[(2E)-3,7-dimethylocta-2,6-dienoxy]coumarinACon1_000071CCRIS 8835Coumarin, 7-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)-FeronialactoneMEGxp0_000091MLS001049098NCGC00096070-01NCGC00096070-03NCGC00096070-04NSC711511O-geranylumbelliferoneSMR000386931SPECTRUM1505176STOCK1N-26363UNII-F79I1ZEL2EUPCMLD-DP061:001ZINC016589015.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
495-02-3
Hit
C0722C1051
Herb
HBIN017363HBIN017364
Npass
NPC180006NPC42281
Tcmid
201028593
Tcmsp
MOL013434
Sym Map
SMIT14082SMIT22474
Tcm Id
1015010151163831959821716
Pub Chem
1550607
Tcmbank
TCMBANKIN037916TCMBANKIN049699TCMBANKIN058847
Etcm Ingredient
Aurapteneaurapten
Itcmdb Generated
ITX-INGREDIENT-5EC269F0DC6BITX-INGREDIENT-77521CFA7E12ITX-INGREDIENT-7D258D311E2BITX-INGREDIENT-9E18FE2F6451ITX-INGREDIENT-BB3DC62EDE3B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78875
Jx
1.81779
Jy
1.88666
Bic
0.77212
Cic
0.67067
Phi
5.87004
Sic
0.8496
Log D
5.175
Sc 0
22
Sc 1
23
Sc 2
30
Type
Other ingredients
Alog P
5.175
Chi 0
15.9494
Chi 1
10.5417
Chi 2
9.47828
In Ch I
InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+
Mol Wt
298.3820000000001
Pmi X
97.0808
Energy
16.61
Sc 3 C
6
Sc 3 P
34
Smiles
C(/C([H])([H])[H])(\C([H])([H])[H])=C([H])/C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])Oc1c([H])c(OC(=O)C([H])=C2[H])c2c([H])c1[H]CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C
Zagreb
106
37 Flag
37
Chi 3 C
1.52305
Chi 3 P
6.77152
Chi V 0
13.3875
Chi V 1
7.50128
Chi V 2
5.63569
C Count
19
Kappa 1
18.3403
Kappa 2
9.33333
Kappa 3
6.57439
Mol Log P
4.864500000000005
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
91.007
Chi 3 Ch
0
Dipole X
-13.069
Dipole Y
2.08375
Dipole Z
-0.00029
Iac Mean
1.28731
In Ch Ikey
RSDDHGSKLOSQFK-RVDMUPIBSA-N
Is Chiral
0
Ob Score
25.62359125.6235913825.624
Suppress
0
Tcm Name
青椒香橼
Admet Bbb
0.889
Chi V 3 C
0.75121
Chi V 3 P
3.3676
Es Sum D O
11.224
Es Sum T N
0
E Adj Equ
269.87
E Adj Mag
354.413
Hba Count
3
Hbd Count
0
Iac Total
56.642
Jurs Rasa
0.82409
Jurs Rncg
0.22853
Jurs Rncs
4.06469
Jurs Rpcg
0.52514
Jurs Rpcs
5.07343
Jurs Rpsa
0.1759
Jurs Sasa
542.201
Jurs Tasa
446.823
Jurs Tpsa
95.378
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
92.5194
Shadow Xz
54.2512
Shadow Yz
23.772
Shadow Nu
5.55491
Tcm Name2
Citrus wilsonii TanakaQING JIAO
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2007_3d_all/02010.mol2/TCM_database/5.理气药(22-22)/香橼/Citrus wilsonii Tanaka/Structures/aurapten.mol2
Reference
66, 2176, 3075
Chi V 3 Ch
0
Dipole Mag
13.2341
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
10.845
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4014
Kappa 2 Am
7.87379
Kappa 3 Am
5.39625
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.524
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.143
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.493
Es Sum Dss C
2.311
Es Sum S Ch3
6.335
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-389.557
Jurs Dpsa 3
46.3831
Jurs Fnsa 1
0.85923
Jurs Fnsa 2
-1.28562
Jurs Fnsa 3
-0.07542
Jurs Fpsa 1
0.14076
Jurs Fpsa 2
0.07785
Jurs Fpsa 3
0.01012
Jurs Pnsa 1
465.879
Jurs Pnsa 2
-697.061
Jurs Pnsa 3
-40.8918
Jurs Ppsa 1
76.3223
Jurs Ppsa 3
5.49132
Jurs Wnsa 1
252.6
Jurs Wnsa 2
-377.947
Jurs Wnsa 3
-22.1716
Jurs Wpsa 1
41.3821
Jurs Wpsa 3
2.9774
Num Pi Bonds
0
Tcm Name En
Peppertree PricklyashXIANG YUAN
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
35.16
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.621
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
5.175
Admet Ext Ppb
3.58109
Drug Likeness
0.564
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
3
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
11
Organic Count
22
Rad Of Gyration
4.04826
Shadow Xyfrac
0.55909
Shadow Xzfrac
0.84444
Shadow Yzfrac
0.79797
Strain Energy
18.64
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
298.157
Molecular Sasa
539.35
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.8911
Shadow Ylength
8.75976
Shadow Zlength
3.40079
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C
Molecular Savol
471.972
Molecule Weight
298.41
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.79544
Admet Solubility
-5.588
Canonical Smiles
CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C
Herb Alias Names
Auraptene495-02-37-GeranyloxycoumarinFeronialactoneUNII-F79I1ZEL2ECCRIS 8835O-geranylumbelliferone7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one7-O-geranylumbelliferone
Minimized Energy
-2.03
Molecular Weight
298.160
Molecular Volume
250.73
Molecular Weight
298.376298.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H22O3
Molecular Formula
C19H22O3
Molecular Formula
C19H22O3
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.427
Admet Ext Hepatotoxic
-10.076
Admet Unknown Alog P98
0
Molecular Surface Area
331.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.102
Admet Ext Ppb Applicability#Md
11.4161
Fda Maximum Daily Dose (Fdamdd)
0.1130.243
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1349
Admet Ext Ppb Applicability#Mdpvalue
0.283446
Molecular Fractional Polar Surface Area
0.107
Admet Ext Hepatotoxic Applicability#Md
11.7547
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002198
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00043
Quantitative Estimate Of Drug Likeness（Qed）
0.564